ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate

C20H16Cl2N4O4S — CID 1497929

IUPACethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16Cl2N4O4S/c1-2-30-18(28)16-11-31-20(24-16)26(19(29)23-15-9-7-14(22)8-10-15)25-17(27)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,23,29)(H,25,27)
InChIKeyRAWPDKUUYLDCLR-UHFFFAOYSA-N
MW479.35 g/mol
LogP5.01
Rot. Bonds5

About ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 1497929) has the molecular formula C20H16Cl2N4O4S and a molecular weight of 479.35 g/mol. Its IUPAC name is ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID1497929
Molecular FormulaC20H16Cl2N4O4S
Molecular Weight479.35 g/mol
Exact Mass478.03
IUPAC Nameethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16Cl2N4O4S/c1-2-30-18(28)16-11-31-20(24-16)26(19(29)23-15-9-7-14(22)8-10-15)25-17(27)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,23,29)(H,25,27)
InChIKeyRAWPDKUUYLDCLR-UHFFFAOYSA-N
XLogP5.01
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.35
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate (CID 1497929) is ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RAWPDKUUYLDCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4S/c1-2-30-18(28)16-11-31-20(24-16)26(19(29)23-15-9-7-14(22)8-10-15)25-17(27)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,23,29)(H,25,27).
What are the key properties of ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 479.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1497929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).